Abstract:

A new compound of N-(pyrimidin-2-yl)-N′-ethoxylacyl thiourea was synthesized by mixing 2-amino-pyrimidine, potassium thiocyanate and ethyl chloroformate in ethyl acetate, and the structure was characterized by elemental and IR analysis. Single crystals suitable for X-ray measurement were obtained by slow evaporation of dimethylformamide at room temperature. The compound crystallizes in the monoclinic space group P21/n and has a=0.49095(19) nm, b=1.5143(6) nm, c=1.4071(6) nm, β=94.047(8)°, V=1.0435(7) nm3, Z=4, Dc=1.453 g/cm3, μ＝0.297 mm-1, F(000)=480, R1=0.0526, wR2=0.1556. There are two intramolecular hydrogen bonds. The synergetic interaction between the electrostatic attraction and hydrogen bondings is responsible for the packing of the compound into three-dimensional network. A crystal unit of the title compound was selected as the initial structure, and it was fully optimized by HF/6-311G, MP2/6-311G and B3LYP/6-311G methods in Gaussian 03 package, the atomic charges, natural bond orbital(NBO), total energy and frontier orbital energy were also discussed, and the thiourea and pyrimidine ring are the active center.

Key words: ethoxylacylthiourea, synthesis, crystal structure, quantum chemistry